UPLC-Q-TOF-MS结合代谢组学分析冬虫夏草不同部位的差异性

目的:利用高分辨质谱结合代谢组学方法研究冬虫夏草不同部位化学成分差异及其与品质间的关联。方法:建立虫草类中药材化学成分数据库,采用UPLC-Q-TOF-MS对虫草子座、头及虫体3个部位及全虫样品进行数据采集,将结果导入Peak View软件,结合软件的Formula Finder,Mass Calculators,Fragment Matching功能及二级碎片裂解规律进行定性分析;将定性结果建立已知成分筛查表,并逐个提取分段样品离子强度,代入SIMCA-P软件中,进行可视化处理,构建PCA及PLS-DA数学模型。结果:冬虫夏草醇提样品中共找到了六类23个化合物,从子座、头及虫体中鉴定出11个差异性化合物,以脂肪酸及其衍生物居多,其中8个化合物为首次在冬虫夏草中发现;运用SIMCA-P11.5软件构建PCA及PLS-DA数学模型,分析结果显示子座所含成分与头及虫体有明显差异,按照对分类起作用强弱,依次为氨基酸、脂肪酸、维生素、生物碱、核苷及糖苷类。结论:该方法的建立为冬虫夏草药效学物质基础阐明及冬虫夏草品质形成机制提供了科学参考,并为冬虫夏草药材的快速鉴定、质量控制与深入地开发利用奠定了基础。

Differentiation of Different Parts of Cordyceps sinensis Based on UPLC-Q-TOF-MS Combined with Metabolomics Methods

Objective: To study on the chemical composition differences in different parts of the Cordyceps sinensis and their association with the quality by high-resolution mass spectrometry combined with metabonomics. Method: The chemical composition database of Chinese herbal medicines Cordyceps was established. The data on three parts of Cordyceps seats, heads and insect worms was collected by UPLC-Q-TOF-MS. The results were imported into PeakView, and a qualitative analysis was made using such functions as formula finder, mass calculators, fragment matching and secondary fragmentation rules. All qualitative results were introduced in a known component screening table, then the ionic strength of each sample was extracted one by one and put into SIMCA-P 11.5 for visualization, so as to build the mathematical model of principal component analysis (PCA) and partial least squares discrimination analysis(PLS-DA). Result: A total of 23 compounds in six categories were found from the alcohol extraction samples of Cordyceps, and 11 differentiated compounds were identified from Cordyceps militaris, head and body, mostly fatty acids and their derivatives, in which eight compounds were found in Cordyceps for the first time;the PCA and PLS-DA mathematical model were constructed using SIMCA-P software, the results showed significant differences between the stroma and the head and the body; by the strength of role on the classification, the order from high to low was amino acids, fatty acids, vitamins, alkaloids, nucleosides and glycosides. Conclusion: The established method provides a scientific reference for explaining the pharmacodynamics of C.sinensis and the mechanism of the quality of C.sinensis, and lays a foundation for the rapid identification, quality control and in-depth development and utilization for Cordyceps herbs.